(1S,3R,4R,6R)-3,7,7-trimethyl-4-(methylsulfanyl)bicyclo[4.1.0]heptan-3-ol

• ChemBase ID: 185573
• Molecular Formular: C11H20OS
• Molecular Mass: 200.3409
• Monoisotopic Mass: 200.12348626
• SMILES: [C@H]12[C@H](C1(C)C)C[C@H]([C@@](C2)(O)C)SC
• Canonical SMILES: CS[C@@H]1C[C@@H]2[C@H](C[C@@]1(C)O)C2(C)C
• InChI: InChI=1S/C11H20OS/c1-10(2)7-5-9(13-4)11(3,12)6-8(7)10/h7-9,12H,5-6H2,1-4H3/t7-,8+,9-,11-/m1/s1
• InChIKey: BEBHJEIMSRXFJR-PKIKSRDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,4R,6R)-3,7,7-trimethyl-4-(methylsulfanyl)bicyclo[4.1.0]heptan-3-ol
• IUPAC Traditional name: (1S,3R,4R,6R)-3,7,7-trimethyl-4-(methylsulfanyl)bicyclo[4.1.0]heptan-3-ol

Database IDs

• PubChem SID: 164241483
• PubChem CID: 11873096

CALCULATED PROPERTIES

• Acid pKa: 14.459974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1958232
• LogD (pH = 7.4): 2.1958232
• Log P: 2.1958232
• Molar Refractivity: 57.7987 cm^3
• Polarizability: 23.214636 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds